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ID: ALA4748423
Max Phase: Preclinical
Molecular Formula: C15H19F3N2O
Molecular Weight: 300.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1cc(C2(C(F)(F)F)N=N2)cc(C(C)C)c1CO
Standard InChI: InChI=1S/C15H19F3N2O/c1-8(2)11-5-10(14(19-20-14)15(16,17)18)6-12(9(3)4)13(11)7-21/h5-6,8-9,21H,7H2,1-4H3
Standard InChI Key: FGQXQCSYLCZOIU-UHFFFAOYSA-N
Associated Targets(Human)
GABA-A receptor; alpha-1/beta-3/gamma-2 1565 Activities
GABA-A receptor alpha-1/beta-3 12 Activities
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Associated Targets(non-human)
Xenopus laevis 337 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 300.32 | Molecular Weight (Monoisotopic): 300.1449 | AlogP: 4.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 44.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.99 | CX LogD: 4.99 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: 0.21 |
References
| 1. Shalabi AR,Yu Z,Zhou X,Jounaidi Y,Chen H,Dai J,Kent DE,Feng HJ,Forman SA,Cohen JB,Bruzik KS,Miller KW. (2020) A potent photoreactive general anesthetic with novel binding site selectivity for GABA receptors., 194 [PMID:32247113] [10.1016/j.ejmech.2020.112261] |
Source
Source(1):